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1854-45-1

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Basic Information
CAS No.: 1854-45-1
Name: 4-AMINO-6-ACETYL-5,7-DIHYDRO-PYRROLO[3,4-D]PYRIMIDINE
Molecular Structure:
Molecular Structure of 1854-45-1 (4-AMINO-6-ACETYL-5,7-DIHYDRO-PYRROLO[3,4-D]PYRIMIDINE)
Formula: C8H10N4O
Molecular Weight: 178.194
Synonyms: 5H-Pyrrolo[3,4-d]pyrimidine,6-acetyl-4-amino-6,7-dihydro- (7CI,8CI);NSC 107249;
Density: 1.375 g/cm3
Boiling Point: 452.613 °C at 760 mmHg
Flash Point: 227.532 °C
PSA: 72.11000
LogP: 0.44000
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Specification

The Ethanone,1-(4-amino-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-, with the CAS registry number 1854-45-1, is also known as NSC107249. This chemical's molecular formula is C8H10N4O and molecular weight is 178.1912. Its IUPAC name is called 1-(4-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.

Physical properties of Ethanone,1-(4-amino-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1.661; (4)ACD/KOC (pH 7.4): 1.885; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)Index of Refraction: 1.646; (8)Molar Refractivity: 47.006 cm3; (9)Molar Volume: 129.565 cm3; (10)Surface Tension: 76.464 dyne/cm; (11)Density: 1.375 g/cm3; (12)Flash Point: 227.532 °C; (13)Enthalpy of Vaporization: 71.187 kJ/mol; (14)Boiling Point: 452.613 °C at 760 mmHg; (15)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)N1CC2=C(C1)N=CN=C2N
(2)InChI: InChI=1S/C8H10N4O/c1-5(13)12-2-6-7(3-12)10-4-11-8(6)9/h4H,2-3H2,1H3,(H2,9,10,11)
(3)InChIKey: PWRQTCBFHZYALI-UHFFFAOYSA-N